Ca2(BO2)11
Alexandria ALEXAlex-ID: agm005284076 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B11C22_2_spg1
Ca(B3O5)2 CaO10 B2O3
2024-10-20 14:51:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284076).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005284076
data_agm005284076
_cell_length_a 6.58693
_cell_length_b 6.64250
_cell_length_c 10.19465
_cell_angle_alpha 77.78416
_cell_angle_beta 92.02859
_cell_angle_gamma 60.99860
_cell_volume 376.28826
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.95966 0.04282 0.96611 1.00000
Ca2 Ca 0.54987 0.90723 0.21716 1.00000
B1 B 0.86040 0.62364 0.96898 1.00000
B2 B 0.43996 0.50106 0.23674 1.00000
B3 B 0.26510 0.37963 0.91588 1.00000
B4 B 0.86609 0.22333 0.27424 1.00000
B5 B 0.06263 0.78986 0.29300 1.00000
B6 B 0.45328 0.95601 0.91638 1.00000
B7 B 0.13788 0.39687 0.26682 1.00000
B8 B 0.53782 0.54532 0.94160 1.00000
B9 B 0.30413 0.26817 0.70363 1.00000
B10 B 0.00234 0.94892 0.49293 1.00000
B11 B 0.75118 0.48450 0.61281 1.00000
O1 O 0.87257 0.02996 0.21881 1.00000
O2 O 0.27937 0.73532 0.23036 1.00000
O3 O 0.29698 0.13923 0.98107 1.00000
O4 O 0.98165 0.62335 0.27372 1.00000
O5 O 0.37706 0.32604 0.26158 1.00000
O6 O 0.08476 0.22868 0.25261 1.00000
O7 O 0.49744 0.36280 0.94638 1.00000
O8 O 0.70284 0.84153 0.99245 1.00000
O9 O 0.08740 0.56685 0.97261 1.00000
O10 O 0.65728 0.45657 0.21099 1.00000
O11 O 0.37551 0.77653 0.93596 1.00000
O12 O 0.77821 0.47644 0.94312 1.00000
O13 O 0.19432 0.44287 0.76895 1.00000
O14 O 0.85661 0.17434 0.42156 1.00000
O15 O 0.45956 0.03602 0.77409 1.00000
O16 O 0.11687 0.76180 0.43999 1.00000
O17 O 0.85653 0.28855 0.71790 1.00000
O18 O 0.05043 0.89896 0.64135 1.00000
O19 O 0.66854 0.58571 0.47638 1.00000
O20 O 0.64905 0.72826 0.59132 1.00000
O21 O 0.26166 0.30962 0.56437 1.00000
O22 O 0.85908 0.04060 0.68974 1.00000
